(3aS,4S,5R,6R,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6,8-triol

C20H34O3 — CID 53324659

IUPAC(3aS,4S,5R,6R,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6,8-triol
SMILESCC(C)=CCC[C@@H](C)[C@H]1[C@@H](O)[C@@H]2C(C)=CC[C@H]2[C@@](C)(O)C[C@H]1O
InChIInChI=1S/C20H34O3/c1-12(2)7-6-8-13(3)18-16(21)11-20(5,23)15-10-9-14(4)17(15)19(18)22/h7,9,13,15-19,21-23H,6,8,10-11H2,1-5H3/t13-,15-,16-,17-,18-,19+,20+/m1/s1
InChIKeyBGMRRLCQETUGKE-ZSGYZSAGSA-N
MW322.49 g/mol
LogP3.44
Rot. Bonds4

About (3aS,4S,5R,6R,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6,8-triol

(3aS,4S,5R,6R,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6,8-triol (PubChem CID 53324659) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (3aS,4S,5R,6R,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6,8-triol.

Molecular Properties

Compound Name(3aS,4S,5R,6R,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6,8-triol
PubChem CID53324659
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(3aS,4S,5R,6R,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6,8-triol
SMILESCC(C)=CCC[C@@H](C)[C@H]1[C@@H](O)[C@@H]2C(C)=CC[C@H]2[C@@](C)(O)C[C@H]1O
InChIInChI=1S/C20H34O3/c1-12(2)7-6-8-13(3)18-16(21)11-20(5,23)15-10-9-14(4)17(15)19(18)22/h7,9,13,15-19,21-23H,6,8,10-11H2,1-5H3/t13-,15-,16-,17-,18-,19+,20+/m1/s1
InChIKeyBGMRRLCQETUGKE-ZSGYZSAGSA-N
XLogP3.44
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6R,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6,8-triol?
The IUPAC name of (3aS,4S,5R,6R,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6,8-triol (CID 53324659) is (3aS,4S,5R,6R,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6,8-triol.
What is the SMILES notation for (3aS,4S,5R,6R,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6,8-triol?
The canonical SMILES for (3aS,4S,5R,6R,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6,8-triol is CC(C)=CCC[C@@H](C)[C@H]1[C@@H](O)[C@@H]2C(C)=CC[C@H]2[C@@](C)(O)C[C@H]1O.
What is the InChIKey of (3aS,4S,5R,6R,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6,8-triol?
The InChIKey is BGMRRLCQETUGKE-ZSGYZSAGSA-N. The full InChI is InChI=1S/C20H34O3/c1-12(2)7-6-8-13(3)18-16(21)11-20(5,23)15-10-9-14(4)17(15)19(18)22/h7,9,13,15-19,21-23H,6,8,10-11H2,1-5H3/t13-,15-,16-,17-,18-,19+,20+/m1/s1.
What are the key properties of (3aS,4S,5R,6R,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6,8-triol?
(3aS,4S,5R,6R,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6,8-triol has a molecular weight of 322.49 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6R,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6,8-triol is sourced from PubChem (CID 53324659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).