(2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol

C20H34O4 — CID 100933185

IUPAC(2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol
SMILESC=C1[C@@H](O)C[C@@H]2[C@](C)(CO)C[C@@H](O)C[C@@]2(C)[C@H]1CC/C(C)=C\CO
InChIInChI=1S/C20H34O4/c1-13(7-8-21)5-6-16-14(2)17(24)9-18-19(3,12-22)10-15(23)11-20(16,18)4/h7,15-18,21-24H,2,5-6,8-12H2,1,3-4H3/b13-7-/t15-,16+,17+,18-,19+,20+/m1/s1
InChIKeyLCWHTWNKEOSQBZ-CSRCKDQKSA-N
MW338.49 g/mol
LogP2.42
Rot. Bonds5

About (2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol

(2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol (PubChem CID 100933185) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol.

Molecular Properties

Compound Name(2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol
PubChem CID100933185
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol
SMILESC=C1[C@@H](O)C[C@@H]2[C@](C)(CO)C[C@@H](O)C[C@@]2(C)[C@H]1CC/C(C)=C\CO
InChIInChI=1S/C20H34O4/c1-13(7-8-21)5-6-16-14(2)17(24)9-18-19(3,12-22)10-15(23)11-20(16,18)4/h7,15-18,21-24H,2,5-6,8-12H2,1,3-4H3/b13-7-/t15-,16+,17+,18-,19+,20+/m1/s1
InChIKeyLCWHTWNKEOSQBZ-CSRCKDQKSA-N
XLogP2.42
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol with MolForge

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Related Compounds

4-(hydroxymethyl)-8-(5-hydroxy-3-methylpent-3-enyl)-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol
CID 75069287
[(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate
CID 23872136
2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol
CID 162916486
(Z)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 162958293
5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enal
CID 162955446
(1S,4aS,5R,8aS)-1-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 154790698
[(2R,4R,4aS,8aS)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 101268810
5-(5-hydroxy-3-methylpent-3-enyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162935305
(1R,3S,4aR,5S,8aS)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 51683688
(1R,3S,4aR,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 51683682
(1R,3R,4aS,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 38353353
2-[5-(3,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162996953

Frequently Asked Questions

What is the IUPAC name of (2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol?
The IUPAC name of (2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol (CID 100933185) is (2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol.
What is the SMILES notation for (2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol?
The canonical SMILES for (2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol is C=C1[C@@H](O)C[C@@H]2[C@](C)(CO)C[C@@H](O)C[C@@]2(C)[C@H]1CC/C(C)=C\CO.
What is the InChIKey of (2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol?
The InChIKey is LCWHTWNKEOSQBZ-CSRCKDQKSA-N. The full InChI is InChI=1S/C20H34O4/c1-13(7-8-21)5-6-16-14(2)17(24)9-18-19(3,12-22)10-15(23)11-20(16,18)4/h7,15-18,21-24H,2,5-6,8-12H2,1,3-4H3/b13-7-/t15-,16+,17+,18-,19+,20+/m1/s1.
What are the key properties of (2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol?
(2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol has a molecular weight of 338.49 g/mol, XLogP of 2.42, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol is sourced from PubChem (CID 100933185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).