(3S,3aR,4S,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,4,8-triol

C20H32O3 — CID 101195773

IUPAC(3S,3aR,4S,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,4,8-triol
SMILESCC(C)C1=C[C@H](O)[C@]2(C)[C@H]1[C@H]1CC[C@](C)(O)C=C[C@]1(C)C[C@@H]2O
InChIInChI=1S/C20H32O3/c1-12(2)13-10-15(21)20(5)16(22)11-18(3)8-9-19(4,23)7-6-14(18)17(13)20/h8-10,12,14-17,21-23H,6-7,11H2,1-5H3/t14-,15+,16+,17-,18-,19+,20+/m1/s1
InChIKeyNWECRLCQJHNNSA-SCDLFQHWSA-N
MW320.47 g/mol
LogP3.05
Rot. Bonds1

About (3S,3aR,4S,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,4,8-triol

(3S,3aR,4S,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,4,8-triol (PubChem CID 101195773) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (3S,3aR,4S,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,4,8-triol.

Molecular Properties

Compound Name(3S,3aR,4S,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,4,8-triol
PubChem CID101195773
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(3S,3aR,4S,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,4,8-triol
SMILESCC(C)C1=C[C@H](O)[C@]2(C)[C@H]1[C@H]1CC[C@](C)(O)C=C[C@]1(C)C[C@@H]2O
InChIInChI=1S/C20H32O3/c1-12(2)13-10-15(21)20(5)16(22)11-18(3)8-9-19(4,23)7-6-14(18)17(13)20/h8-10,12,14-17,21-23H,6-7,11H2,1-5H3/t14-,15+,16+,17-,18-,19+,20+/m1/s1
InChIKeyNWECRLCQJHNNSA-SCDLFQHWSA-N
XLogP3.05
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aR,4S,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,4,8-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,4,8-triol?
The IUPAC name of (3S,3aR,4S,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,4,8-triol (CID 101195773) is (3S,3aR,4S,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,4,8-triol.
What is the SMILES notation for (3S,3aR,4S,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,4,8-triol?
The canonical SMILES for (3S,3aR,4S,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,4,8-triol is CC(C)C1=C[C@H](O)[C@]2(C)[C@H]1[C@H]1CC[C@](C)(O)C=C[C@]1(C)C[C@@H]2O.
What is the InChIKey of (3S,3aR,4S,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,4,8-triol?
The InChIKey is NWECRLCQJHNNSA-SCDLFQHWSA-N. The full InChI is InChI=1S/C20H32O3/c1-12(2)13-10-15(21)20(5)16(22)11-18(3)8-9-19(4,23)7-6-14(18)17(13)20/h8-10,12,14-17,21-23H,6-7,11H2,1-5H3/t14-,15+,16+,17-,18-,19+,20+/m1/s1.
What are the key properties of (3S,3aR,4S,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,4,8-triol?
(3S,3aR,4S,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,4,8-triol has a molecular weight of 320.47 g/mol, XLogP of 3.05, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,4,8-triol is sourced from PubChem (CID 101195773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).