(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

C20H36O5 — CID 129427212

IUPAC(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
SMILESC=C[C@](C)(O)[C@H](O)C[C@@H]1[C@](C)(O)[C@H](O)[C@H](O)[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C20H36O5/c1-7-19(5,24)13(21)11-12-18(4)10-8-9-17(2,3)15(18)14(22)16(23)20(12,6)25/h7,12-16,21-25H,1,8-11H2,2-6H3/t12-,13+,14+,15-,16+,18+,19-,20-/m0/s1
InChIKeyWQGJQTTYXPLSSA-KENULNKJSA-N
MW356.50 g/mol
LogP1.61
Rot. Bonds4

About (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

(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 (PubChem CID 129427212) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129427212
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name(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
SMILESC=C[C@](C)(O)[C@H](O)C[C@@H]1[C@](C)(O)[C@H](O)[C@H](O)[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C20H36O5/c1-7-19(5,24)13(21)11-12-18(4)10-8-9-17(2,3)15(18)14(22)16(23)20(12,6)25/h7,12-16,21-25H,1,8-11H2,2-6H3/t12-,13+,14+,15-,16+,18+,19-,20-/m0/s1
InChIKeyWQGJQTTYXPLSSA-KENULNKJSA-N
XLogP1.61
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
(2S,3aS,4R,5S,5aS,9aR,9bR)-2-[(2S)-2-hydroxybut-3-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol
CID 129427191
(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
CID 58725484
(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
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
(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
(1S,2S,4aS,8aS)-1-[(2S)-2-hydroxy-2-methylbut-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 40557053
(3aR,4R,5S,5aR,9aR,9bS)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-5,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-4-ol
CID 102588555
2-[(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]acetic acid
CID 175793664
(2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol
CID 58669343
(4aR,4bR,8aS,10aR)-4b,8,8-trimethyl-10a-propan-2-yl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-9,10-diol
CID 66743546

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 129427212) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@](C)(O)[C@H](O)C[C@@H]1[C@](C)(O)[C@H](O)[C@H](O)[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of (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?
The InChIKey is WQGJQTTYXPLSSA-KENULNKJSA-N. The full InChI is InChI=1S/C20H36O5/c1-7-19(5,24)13(21)11-12-18(4)10-8-9-17(2,3)15(18)14(22)16(23)20(12,6)25/h7,12-16,21-25H,1,8-11H2,2-6H3/t12-,13+,14+,15-,16+,18+,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 356.50 g/mol, XLogP of 1.61, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129427212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).