(1S,2R,3S,3aS,4R,5R,6E,9R,11R,12E,13aS)-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulene-1,3,3a,4,5,9,11-heptol

C20H34O7 — CID 155542039

IUPAC(1S,2R,3S,3aS,4R,5R,6E,9R,11R,12E,13aS)-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulene-1,3,3a,4,5,9,11-heptol
SMILESC/C1=C\[C@H]2[C@@H](O)[C@@H](C)[C@H](O)[C@]2(O)[C@H](O)[C@](C)(O)/C=C/C(C)(C)[C@H](O)C[C@H]1O
InChIInChI=1S/C20H34O7/c1-10-8-12-15(23)11(2)16(24)20(12,27)17(25)19(5,26)7-6-18(3,4)14(22)9-13(10)21/h6-8,11-17,21-27H,9H2,1-5H3/b7-6+,10-8+/t11-,12+,13-,14-,15+,16+,17-,19-,20+/m1/s1
InChIKeyXDLGAHOBPNQUGY-WMGBMMCRSA-N
MW386.49 g/mol
LogP-0.53
Rot. Bonds

About (1S,2R,3S,3aS,4R,5R,6E,9R,11R,12E,13aS)-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulene-1,3,3a,4,5,9,11-heptol

(1S,2R,3S,3aS,4R,5R,6E,9R,11R,12E,13aS)-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulene-1,3,3a,4,5,9,11-heptol (PubChem CID 155542039) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is (1S,2R,3S,3aS,4R,5R,6E,9R,11R,12E,13aS)-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulene-1,3,3a,4,5,9,11-heptol.

Molecular Properties

Compound Name(1S,2R,3S,3aS,4R,5R,6E,9R,11R,12E,13aS)-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulene-1,3,3a,4,5,9,11-heptol
PubChem CID155542039
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Name(1S,2R,3S,3aS,4R,5R,6E,9R,11R,12E,13aS)-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulene-1,3,3a,4,5,9,11-heptol
SMILESC/C1=C\[C@H]2[C@@H](O)[C@@H](C)[C@H](O)[C@]2(O)[C@H](O)[C@](C)(O)/C=C/C(C)(C)[C@H](O)C[C@H]1O
InChIInChI=1S/C20H34O7/c1-10-8-12-15(23)11(2)16(24)20(12,27)17(25)19(5,26)7-6-18(3,4)14(22)9-13(10)21/h6-8,11-17,21-27H,9H2,1-5H3/b7-6+,10-8+/t11-,12+,13-,14-,15+,16+,17-,19-,20+/m1/s1
InChIKeyXDLGAHOBPNQUGY-WMGBMMCRSA-N
XLogP-0.53
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 5-0.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,3aS,4R,5R,6E,9R,11R,12E,13aS)-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulene-1,3,3a,4,5,9,11-heptol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,3aS,4R,5R,6E,9R,11R,12E,13aS)-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulene-1,3,3a,4,5,9,11-heptol?
The IUPAC name of (1S,2R,3S,3aS,4R,5R,6E,9R,11R,12E,13aS)-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulene-1,3,3a,4,5,9,11-heptol (CID 155542039) is (1S,2R,3S,3aS,4R,5R,6E,9R,11R,12E,13aS)-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulene-1,3,3a,4,5,9,11-heptol.
What is the SMILES notation for (1S,2R,3S,3aS,4R,5R,6E,9R,11R,12E,13aS)-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulene-1,3,3a,4,5,9,11-heptol?
The canonical SMILES for (1S,2R,3S,3aS,4R,5R,6E,9R,11R,12E,13aS)-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulene-1,3,3a,4,5,9,11-heptol is C/C1=C\[C@H]2[C@@H](O)[C@@H](C)[C@H](O)[C@]2(O)[C@H](O)[C@](C)(O)/C=C/C(C)(C)[C@H](O)C[C@H]1O.
What is the InChIKey of (1S,2R,3S,3aS,4R,5R,6E,9R,11R,12E,13aS)-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulene-1,3,3a,4,5,9,11-heptol?
The InChIKey is XDLGAHOBPNQUGY-WMGBMMCRSA-N. The full InChI is InChI=1S/C20H34O7/c1-10-8-12-15(23)11(2)16(24)20(12,27)17(25)19(5,26)7-6-18(3,4)14(22)9-13(10)21/h6-8,11-17,21-27H,9H2,1-5H3/b7-6+,10-8+/t11-,12+,13-,14-,15+,16+,17-,19-,20+/m1/s1.
What are the key properties of (1S,2R,3S,3aS,4R,5R,6E,9R,11R,12E,13aS)-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulene-1,3,3a,4,5,9,11-heptol?
(1S,2R,3S,3aS,4R,5R,6E,9R,11R,12E,13aS)-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulene-1,3,3a,4,5,9,11-heptol has a molecular weight of 386.49 g/mol, XLogP of -0.53, 0 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,3aS,4R,5R,6E,9R,11R,12E,13aS)-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulene-1,3,3a,4,5,9,11-heptol is sourced from PubChem (CID 155542039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).