(1R,2S,3S,4R,4aS)-4-[(1E,3S)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol

C20H34O4 — CID 11473219

IUPAC(1R,2S,3S,4R,4aS)-4-[(1E,3S)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
SMILESC=C[C@](C)(O)/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@H](O)C2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C20H34O4/c1-7-18(4,23)12-9-13-19(5)11-8-10-17(2,3)15(19)14(21)16(22)20(13,6)24/h7,9,12-16,21-24H,1,8,10-11H2,2-6H3/b12-9+/t13-,14-,15?,16+,18+,19-,20+/m1/s1
InChIKeyMHBIPUOMMSRZKQ-BMNXOGLLSA-N
MW338.49 g/mol
LogP2.41
Rot. Bonds3

About (1R,2S,3S,4R,4aS)-4-[(1E,3S)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol

(1R,2S,3S,4R,4aS)-4-[(1E,3S)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol (PubChem CID 11473219) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (1R,2S,3S,4R,4aS)-4-[(1E,3S)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3S,4R,4aS)-4-[(1E,3S)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
PubChem CID11473219
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(1R,2S,3S,4R,4aS)-4-[(1E,3S)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
SMILESC=C[C@](C)(O)/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@H](O)C2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C20H34O4/c1-7-18(4,23)12-9-13-19(5)11-8-10-17(2,3)15(19)14(21)16(22)20(13,6)24/h7,9,12-16,21-24H,1,8,10-11H2,2-6H3/b12-9+/t13-,14-,15?,16+,18+,19-,20+/m1/s1
InChIKeyMHBIPUOMMSRZKQ-BMNXOGLLSA-N
XLogP2.41
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienal
CID 11325184
5-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienal
CID 123158789
(1R,2R,3S,4S,4aS,8aS)-4-[(2R,3S)-2,3-dihydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
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3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
CID 102594528
(1S,4S,4aR,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-ol
CID 11358693
(1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol
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5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
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CID 175793664

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,4aS)-4-[(1E,3S)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol?
The IUPAC name of (1R,2S,3S,4R,4aS)-4-[(1E,3S)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol (CID 11473219) is (1R,2S,3S,4R,4aS)-4-[(1E,3S)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol.
What is the SMILES notation for (1R,2S,3S,4R,4aS)-4-[(1E,3S)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol?
The canonical SMILES for (1R,2S,3S,4R,4aS)-4-[(1E,3S)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol is C=C[C@](C)(O)/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@H](O)C2C(C)(C)CCC[C@@]21C.
What is the InChIKey of (1R,2S,3S,4R,4aS)-4-[(1E,3S)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol?
The InChIKey is MHBIPUOMMSRZKQ-BMNXOGLLSA-N. The full InChI is InChI=1S/C20H34O4/c1-7-18(4,23)12-9-13-19(5)11-8-10-17(2,3)15(19)14(21)16(22)20(13,6)24/h7,9,12-16,21-24H,1,8,10-11H2,2-6H3/b12-9+/t13-,14-,15?,16+,18+,19-,20+/m1/s1.
What are the key properties of (1R,2S,3S,4R,4aS)-4-[(1E,3S)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol?
(1R,2S,3S,4R,4aS)-4-[(1E,3S)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol has a molecular weight of 338.49 g/mol, XLogP of 2.41, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,4aS)-4-[(1E,3S)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol is sourced from PubChem (CID 11473219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).