(E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol

C20H34O3 — CID 46873722

IUPAC(E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol
SMILESC=C1[C@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)/C(C)=C/CO
InChIInChI=1S/C20H34O3/c1-13(7-10-21)16(22)11-15-14(2)17(23)12-18-19(3,4)8-6-9-20(15,18)5/h7,15-18,21-23H,2,6,8-12H2,1,3-5H3/b13-7+/t15-,16+,17+,18-,20+/m0/s1
InChIKeyBRBJHQRWXQRMLL-PQGOTGDCSA-N
MW322.49 g/mol
LogP3.45
Rot. Bonds4

About (E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol

(E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol (PubChem CID 46873722) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol.

Molecular Properties

Compound Name(E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol
PubChem CID46873722
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol
SMILESC=C1[C@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)/C(C)=C/CO
InChIInChI=1S/C20H34O3/c1-13(7-10-21)16(22)11-15-14(2)17(23)12-18-19(3,4)8-6-9-20(15,18)5/h7,15-18,21-23H,2,6,8-12H2,1,3-5H3/b13-7+/t15-,16+,17+,18-,20+/m0/s1
InChIKeyBRBJHQRWXQRMLL-PQGOTGDCSA-N
XLogP3.45
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 ≤ 53.45
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 (E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol?
The IUPAC name of (E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol (CID 46873722) is (E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol.
What is the SMILES notation for (E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol?
The canonical SMILES for (E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol is C=C1[C@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)/C(C)=C/CO.
What is the InChIKey of (E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol?
The InChIKey is BRBJHQRWXQRMLL-PQGOTGDCSA-N. The full InChI is InChI=1S/C20H34O3/c1-13(7-10-21)16(22)11-15-14(2)17(23)12-18-19(3,4)8-6-9-20(15,18)5/h7,15-18,21-23H,2,6,8-12H2,1,3-5H3/b13-7+/t15-,16+,17+,18-,20+/m0/s1.
What are the key properties of (E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol?
(E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol has a molecular weight of 322.49 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol is sourced from PubChem (CID 46873722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).