(3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one

C20H26O5 — CID 163113758

IUPAC(3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one
SMILESC[C@]12C=C(O)C(=O)[C@](C)(CO)[C@@H]1CC[C@@]1(CO)c3cocc3CC[C@@H]12
InChIInChI=1S/C20H26O5/c1-18-7-14(23)17(24)19(2,10-21)15(18)5-6-20(11-22)13-9-25-8-12(13)3-4-16(18)20/h7-9,15-16,21-23H,3-6,10-11H2,1-2H3/t15-,16-,18+,19-,20-/m1/s1
InChIKeyTTZDVYCLOBLGHQ-SCQOQHIRSA-N
MW346.42 g/mol
LogP2.51
Rot. Bonds2

About (3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one

(3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one (PubChem CID 163113758) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one.

Molecular Properties

Compound Name(3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one
PubChem CID163113758
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one
SMILESC[C@]12C=C(O)C(=O)[C@](C)(CO)[C@@H]1CC[C@@]1(CO)c3cocc3CC[C@@H]12
InChIInChI=1S/C20H26O5/c1-18-7-14(23)17(24)19(2,10-21)15(18)5-6-20(11-22)13-9-25-8-12(13)3-4-16(18)20/h7-9,15-16,21-23H,3-6,10-11H2,1-2H3/t15-,16-,18+,19-,20-/m1/s1
InChIKeyTTZDVYCLOBLGHQ-SCQOQHIRSA-N
XLogP2.51
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one with MolForge

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Related Compounds

[3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
CID 163107849
[(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
CID 11796978
(3bR,5aR,6S,8R,9aR,9bR)-8-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-4,5,5a,8,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-one
CID 10336876
(3bR,5aR,6S,7R,8S,9aR,9bR)-6-(hydroxymethyl)-3b,6,9a-trimethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho[2,1-e][2]benzofuran-7,8-diol
CID 163114085
(3b,6,6,9a-tetramethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-yl) acetate
CID 163113531
8-hydroxy-3b,6,6,9a-tetramethyl-4,5,5a,8,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-one
CID 163114633
[(3bR,5aR,6S,9aR,9bR)-3b,5a,6,9a-tetramethyl-4,5,7,8,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methanol
CID 71762133
(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-10-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 118715586
(1S,4S,9S,10S,13S,14S,16R)-7-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadec-7-en-6-one
CID 163121951
(1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one
CID 162961734
1-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one
CID 140856572
(1S,2S,4aR,10aS)-1,7-bis(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
CID 102586337

Frequently Asked Questions

What is the IUPAC name of (3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one?
The IUPAC name of (3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one (CID 163113758) is (3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one.
What is the SMILES notation for (3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one?
The canonical SMILES for (3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one is C[C@]12C=C(O)C(=O)[C@](C)(CO)[C@@H]1CC[C@@]1(CO)c3cocc3CC[C@@H]12.
What is the InChIKey of (3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one?
The InChIKey is TTZDVYCLOBLGHQ-SCQOQHIRSA-N. The full InChI is InChI=1S/C20H26O5/c1-18-7-14(23)17(24)19(2,10-21)15(18)5-6-20(11-22)13-9-25-8-12(13)3-4-16(18)20/h7-9,15-16,21-23H,3-6,10-11H2,1-2H3/t15-,16-,18+,19-,20-/m1/s1.
What are the key properties of (3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one?
(3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one has a molecular weight of 346.42 g/mol, XLogP of 2.51, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one is sourced from PubChem (CID 163113758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).