(4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol

C18H30O3 — CID 10541852

IUPAC(4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol
SMILESCC1=CC[C@H]2[C@@](C)(CCC3C(C)(C)[C@@H](O)[C@@H](O)C[C@@]32C)O1
InChIInChI=1S/C18H30O3/c1-11-6-7-14-17(4)10-12(19)15(20)16(2,3)13(17)8-9-18(14,5)21-11/h6,12-15,19-20H,7-10H2,1-5H3/t12-,13?,14+,15-,17-,18+/m0/s1
InChIKeyOUFXQYVMVZWEGN-XEPCTTBYSA-N
MW294.44 g/mol
LogP3.25
Rot. Bonds

About (4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol

(4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol (PubChem CID 10541852) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol.

Molecular Properties

Compound Name(4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol
PubChem CID10541852
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol
SMILESCC1=CC[C@H]2[C@@](C)(CCC3C(C)(C)[C@@H](O)[C@@H](O)C[C@@]32C)O1
InChIInChI=1S/C18H30O3/c1-11-6-7-14-17(4)10-12(19)15(20)16(2,3)13(17)8-9-18(14,5)21-11/h6,12-15,19-20H,7-10H2,1-5H3/t12-,13?,14+,15-,17-,18+/m0/s1
InChIKeyOUFXQYVMVZWEGN-XEPCTTBYSA-N
XLogP3.25
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol with MolForge

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Related Compounds

(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
CID 7057250
(1R,4S,6R,7S,9R,10S,13S,16R)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
CID 163076941
5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-6,7-diol
CID 131752428
(2S,3R,4aR,6aR,6bS,7S,8aR,10S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2,3,7,10-tetrol
CID 163190576
(1R,4S,6S,7S,9R,10S,13S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,7,15-triol
CID 165358347
(1R,4S,5R,8S,10R,11R,13R,14R,18S,21S)-10,11-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
CID 163079731
(2R,4aS,6aR,6aS,6bR,8aR,10R,11S,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid
CID 175569197
(2R,3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-2,3-diol
CID 91009888
(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(dihydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2,3-diol
CID 154592663
methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 22294582
methyl (4aS,6aS,6aR,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162953517
(4aS,6aR,6bS,10R,11R,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 166045615

Frequently Asked Questions

What is the IUPAC name of (4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol?
The IUPAC name of (4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol (CID 10541852) is (4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol.
What is the SMILES notation for (4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol?
The canonical SMILES for (4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol is CC1=CC[C@H]2[C@@](C)(CCC3C(C)(C)[C@@H](O)[C@@H](O)C[C@@]32C)O1.
What is the InChIKey of (4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol?
The InChIKey is OUFXQYVMVZWEGN-XEPCTTBYSA-N. The full InChI is InChI=1S/C18H30O3/c1-11-6-7-14-17(4)10-12(19)15(20)16(2,3)13(17)8-9-18(14,5)21-11/h6,12-15,19-20H,7-10H2,1-5H3/t12-,13?,14+,15-,17-,18+/m0/s1.
What are the key properties of (4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol?
(4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol has a molecular weight of 294.44 g/mol, XLogP of 3.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol is sourced from PubChem (CID 10541852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).