[(1S,4S,5S,6S,8S)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate

C24H34O7 — CID 162986708

IUPAC[(1S,4S,5S,6S,8S)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate
SMILESC=C([C@H]1[C@@H]2OC(=O)[C@@H](OC(C)=O)[C@H]1[C@H](OC(C)=O)O2)[C@H]1CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C24H34O7/c1-12(15-8-9-16-23(4,5)10-7-11-24(15,16)6)17-18-19(28-13(2)25)20(27)30-21(17)31-22(18)29-14(3)26/h15-19,21-22H,1,7-11H2,2-6H3/t15-,16+,17-,18+,19+,21-,22-,24-/m1/s1
InChIKeyBFDDOQMERRYHLR-PNOPMVMRSA-N
MW434.53 g/mol
LogP3.75
Rot. Bonds4

About [(1S,4S,5S,6S,8S)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate

[(1S,4S,5S,6S,8S)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate (PubChem CID 162986708) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(1S,4S,5S,6S,8S)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5S,6S,8S)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate
PubChem CID162986708
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[(1S,4S,5S,6S,8S)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate
SMILESC=C([C@H]1[C@@H]2OC(=O)[C@@H](OC(C)=O)[C@H]1[C@H](OC(C)=O)O2)[C@H]1CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C24H34O7/c1-12(15-8-9-16-23(4,5)10-7-11-24(15,16)6)17-18-19(28-13(2)25)20(27)30-21(17)31-22(18)29-14(3)26/h15-19,21-22H,1,7-11H2,2-6H3/t15-,16+,17-,18+,19+,21-,22-,24-/m1/s1
InChIKeyBFDDOQMERRYHLR-PNOPMVMRSA-N
XLogP3.75
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4S,5S,6S,8S)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate with MolForge

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Related Compounds

Thysanolactone
CID 5458796
(2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 11417093
Macfarlandin E
CID 22832375
methyl 4-acetyloxy-3-oxo-8-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate
CID 162944785
methyl (1S,4S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-4-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate
CID 162944786
CID 23426865
CID 23426865
[8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate
CID 135021774
(3R,3aS,4S,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 155929229
2,7,14,15,19,19-Hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one
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Bfddoqmerryhlr-lwompjmfsa-
CID 21726190
[(1S,4S,5S,6S)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate
CID 20055750
[(1S,4S,6S,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate
CID 10388210

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6S,8S)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate?
The IUPAC name of [(1S,4S,5S,6S,8S)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate (CID 162986708) is [(1S,4S,5S,6S,8S)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate.
What is the SMILES notation for [(1S,4S,5S,6S,8S)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate?
The canonical SMILES for [(1S,4S,5S,6S,8S)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate is C=C([C@H]1[C@@H]2OC(=O)[C@@H](OC(C)=O)[C@H]1[C@H](OC(C)=O)O2)[C@H]1CC[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of [(1S,4S,5S,6S,8S)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate?
The InChIKey is BFDDOQMERRYHLR-PNOPMVMRSA-N. The full InChI is InChI=1S/C24H34O7/c1-12(15-8-9-16-23(4,5)10-7-11-24(15,16)6)17-18-19(28-13(2)25)20(27)30-21(17)31-22(18)29-14(3)26/h15-19,21-22H,1,7-11H2,2-6H3/t15-,16+,17-,18+,19+,21-,22-,24-/m1/s1.
What are the key properties of [(1S,4S,5S,6S,8S)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate?
[(1S,4S,5S,6S,8S)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate has a molecular weight of 434.53 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6S,8S)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate is sourced from PubChem (CID 162986708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).