(1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol

C29H48O5 — CID 44570200

IUPAC(1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/C=C\C3=C[C@@H](O)[C@H](OCCCO)C(O)C3)=CCC[C@]12C
InChIInChI=1S/C29H48O5/c1-20(8-5-14-28(2,3)33)23-12-13-24-22(9-6-15-29(23,24)4)11-10-21-18-25(31)27(26(32)19-21)34-17-7-16-30/h9-11,18,20,23-27,30-33H,5-8,12-17,19H2,1-4H3/b11-10-/t20-,23-,24+,25-,26?,27+,29-/m1/s1
InChIKeyIJKZNHLEQHEHRO-NLSMBFKTSA-N
MW476.70 g/mol
LogP4.69
Rot. Bonds11

About (1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol

(1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol (PubChem CID 44570200) has the molecular formula C29H48O5 and a molecular weight of 476.70 g/mol. Its IUPAC name is (1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol.

Molecular Properties

Compound Name(1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol
PubChem CID44570200
Molecular FormulaC29H48O5
Molecular Weight476.70 g/mol
Exact Mass476.35
IUPAC Name(1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/C=C\C3=C[C@@H](O)[C@H](OCCCO)C(O)C3)=CCC[C@]12C
InChIInChI=1S/C29H48O5/c1-20(8-5-14-28(2,3)33)23-12-13-24-22(9-6-15-29(23,24)4)11-10-21-18-25(31)27(26(32)19-21)34-17-7-16-30/h9-11,18,20,23-27,30-33H,5-8,12-17,19H2,1-4H3/b11-10-/t20-,23-,24+,25-,26?,27+,29-/m1/s1
InChIKeyIJKZNHLEQHEHRO-NLSMBFKTSA-N
XLogP4.69
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.70
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol?
The IUPAC name of (1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol (CID 44570200) is (1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol.
What is the SMILES notation for (1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol?
The canonical SMILES for (1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/C=C\C3=C[C@@H](O)[C@H](OCCCO)C(O)C3)=CCC[C@]12C.
What is the InChIKey of (1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol?
The InChIKey is IJKZNHLEQHEHRO-NLSMBFKTSA-N. The full InChI is InChI=1S/C29H48O5/c1-20(8-5-14-28(2,3)33)23-12-13-24-22(9-6-15-29(23,24)4)11-10-21-18-25(31)27(26(32)19-21)34-17-7-16-30/h9-11,18,20,23-27,30-33H,5-8,12-17,19H2,1-4H3/b11-10-/t20-,23-,24+,25-,26?,27+,29-/m1/s1.
What are the key properties of (1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol?
(1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol has a molecular weight of 476.70 g/mol, XLogP of 4.69, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol is sourced from PubChem (CID 44570200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).