(1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol

C20H34O2 — CID 163078293

IUPAC(1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
SMILESC=C/C(C)=C/C[C@]1(O)[C@H](C)CC[C@@H]2[C@@](C)(CO)CCC[C@]21C
InChIInChI=1S/C20H34O2/c1-6-15(2)10-13-20(22)16(3)8-9-17-18(4,14-21)11-7-12-19(17,20)5/h6,10,16-17,21-22H,1,7-9,11-14H2,2-5H3/b15-10+/t16-,17-,18-,19-,20+/m1/s1
InChIKeyBORUTNVEHDYDPQ-XRRSCZSISA-N
MW306.49 g/mol
LogP4.47
Rot. Bonds4

About (1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol

(1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol (PubChem CID 163078293) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
PubChem CID163078293
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
SMILESC=C/C(C)=C/C[C@]1(O)[C@H](C)CC[C@@H]2[C@@](C)(CO)CCC[C@]21C
InChIInChI=1S/C20H34O2/c1-6-15(2)10-13-20(22)16(3)8-9-17-18(4,14-21)11-7-12-19(17,20)5/h6,10,16-17,21-22H,1,7-9,11-14H2,2-5H3/b15-10+/t16-,17-,18-,19-,20+/m1/s1
InChIKeyBORUTNVEHDYDPQ-XRRSCZSISA-N
XLogP4.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol with MolForge

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Related Compounds

(1R,2R,4aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 6442181
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 164614084
[(1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 162860414
(E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol
CID 51693012
(1S,2R,3R)-2,3-dimethyl-2-[(2Z)-3-methylpenta-2,4-dienyl]cyclohexan-1-ol
CID 101485697
2-[2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol
CID 3716021
(1,2-dimethylcyclopentyl)methanol
CID 544196
[(1S,2R)-1,2-dimethylcyclopentyl]methanol
CID 167089966
5-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]-3-methylidenepentanoic acid
CID 71307288
(1R,2S,6S,10S,12R,13S)-6-(hydroxymethyl)-2,6,13-trimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-13-ol
CID 90662481
(1R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
CID 22213506
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91753529

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol?
The IUPAC name of (1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol (CID 163078293) is (1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol.
What is the SMILES notation for (1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol?
The canonical SMILES for (1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol is C=C/C(C)=C/C[C@]1(O)[C@H](C)CC[C@@H]2[C@@](C)(CO)CCC[C@]21C.
What is the InChIKey of (1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol?
The InChIKey is BORUTNVEHDYDPQ-XRRSCZSISA-N. The full InChI is InChI=1S/C20H34O2/c1-6-15(2)10-13-20(22)16(3)8-9-17-18(4,14-21)11-7-12-19(17,20)5/h6,10,16-17,21-22H,1,7-9,11-14H2,2-5H3/b15-10+/t16-,17-,18-,19-,20+/m1/s1.
What are the key properties of (1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol?
(1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol has a molecular weight of 306.49 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol is sourced from PubChem (CID 163078293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).