(1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol

C20H34O2 — CID 162660576

IUPAC(1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol
SMILESC/C1=C/C[C@@H]2[C@@](C)(C/C=C(\C)CC[C@@H]1O)CC[C@@]2(O)C(C)C
InChIInChI=1S/C20H34O2/c1-14(2)20(22)13-12-19(5)11-10-15(3)6-8-17(21)16(4)7-9-18(19)20/h7,10,14,17-18,21-22H,6,8-9,11-13H2,1-5H3/b15-10+,16-7-/t17-,18+,19-,20+/m0/s1
InChIKeyTYNIBHYZFFURHB-VDCIMOABSA-N
MW306.49 g/mol
LogP4.62
Rot. Bonds1

About (1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol

(1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol (PubChem CID 162660576) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol.

Molecular Properties

Compound Name(1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol
PubChem CID162660576
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol
SMILESC/C1=C/C[C@@H]2[C@@](C)(C/C=C(\C)CC[C@@H]1O)CC[C@@]2(O)C(C)C
InChIInChI=1S/C20H34O2/c1-14(2)20(22)13-12-19(5)11-10-15(3)6-8-17(21)16(4)7-9-18(19)20/h7,10,14,17-18,21-22H,6,8-9,11-13H2,1-5H3/b15-10+,16-7-/t17-,18+,19-,20+/m0/s1
InChIKeyTYNIBHYZFFURHB-VDCIMOABSA-N
XLogP4.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol?
The IUPAC name of (1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol (CID 162660576) is (1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol.
What is the SMILES notation for (1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol?
The canonical SMILES for (1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol is C/C1=C/C[C@@H]2[C@@](C)(C/C=C(\C)CC[C@@H]1O)CC[C@@]2(O)C(C)C.
What is the InChIKey of (1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol?
The InChIKey is TYNIBHYZFFURHB-VDCIMOABSA-N. The full InChI is InChI=1S/C20H34O2/c1-14(2)20(22)13-12-19(5)11-10-15(3)6-8-17(21)16(4)7-9-18(19)20/h7,10,14,17-18,21-22H,6,8-9,11-13H2,1-5H3/b15-10+,16-7-/t17-,18+,19-,20+/m0/s1.
What are the key properties of (1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol?
(1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol has a molecular weight of 306.49 g/mol, XLogP of 4.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol is sourced from PubChem (CID 162660576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).