[(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] aminomethyl carbonate

C29H47NO4 — CID 123688159

IUPAC[(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] aminomethyl carbonate
SMILESC=C1CC[C@H](OC(=O)OCN)CC1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)(C)O
InChIInChI=1S/C29H47NO4/c1-20-10-13-24(34-27(31)33-19-30)18-23(20)12-11-22-9-7-17-29(5)25(14-15-26(22)29)21(2)8-6-16-28(3,4)32/h11-12,21,24-26,32H,1,6-10,13-19,30H2,2-5H3/t21-,24+,25-,26?,29-/m1/s1
InChIKeyVGICXCHIAGZHAA-GFHWYULBSA-N
MW473.70 g/mol
LogP6.81
Rot. Bonds8

About [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] aminomethyl carbonate

[(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] aminomethyl carbonate (PubChem CID 123688159) has the molecular formula C29H47NO4 and a molecular weight of 473.70 g/mol. Its IUPAC name is [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] aminomethyl carbonate.

Molecular Properties

Compound Name[(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] aminomethyl carbonate
PubChem CID123688159
Molecular FormulaC29H47NO4
Molecular Weight473.70 g/mol
Exact Mass473.35
IUPAC Name[(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] aminomethyl carbonate
SMILESC=C1CC[C@H](OC(=O)OCN)CC1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)(C)O
InChIInChI=1S/C29H47NO4/c1-20-10-13-24(34-27(31)33-19-30)18-23(20)12-11-22-9-7-17-29(5)25(14-15-26(22)29)21(2)8-6-16-28(3,4)32/h11-12,21,24-26,32H,1,6-10,13-19,30H2,2-5H3/t21-,24+,25-,26?,29-/m1/s1
InChIKeyVGICXCHIAGZHAA-GFHWYULBSA-N
XLogP6.81
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.70
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] aminomethyl carbonate with MolForge

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Related Compounds

[(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] prop-2-enoate
CID 59361094
(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
CID 159939642
[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] hydrogen sulfate
CID 20839185
[(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate
CID 90843475
(6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 91084169
(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5S)-2-methylidene-5-(methylsulfanylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 59361093
(6R)-6-[(1R,7aR)-4-[2-[(5S)-5-(bromomethoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 90931554
6-[(4E)-4-[(2Z)-2-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 131698668
[(1S,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
CID 88810509
[(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate
CID 59361078
(1S,3Z)-3-[(2E)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6474052
[(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-methylpropanoate
CID 174180203

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] aminomethyl carbonate?
The IUPAC name of [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] aminomethyl carbonate (CID 123688159) is [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] aminomethyl carbonate.
What is the SMILES notation for [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] aminomethyl carbonate?
The canonical SMILES for [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] aminomethyl carbonate is C=C1CC[C@H](OC(=O)OCN)CC1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)(C)O.
What is the InChIKey of [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] aminomethyl carbonate?
The InChIKey is VGICXCHIAGZHAA-GFHWYULBSA-N. The full InChI is InChI=1S/C29H47NO4/c1-20-10-13-24(34-27(31)33-19-30)18-23(20)12-11-22-9-7-17-29(5)25(14-15-26(22)29)21(2)8-6-16-28(3,4)32/h11-12,21,24-26,32H,1,6-10,13-19,30H2,2-5H3/t21-,24+,25-,26?,29-/m1/s1.
What are the key properties of [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] aminomethyl carbonate?
[(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] aminomethyl carbonate has a molecular weight of 473.70 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] aminomethyl carbonate is sourced from PubChem (CID 123688159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).