(3R,4aR,6aR,7S,10aS,10bR)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid

C20H34O5 — CID 163186484

IUPAC(3R,4aR,6aR,7S,10aS,10bR)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
SMILESC[C@]12CCC[C@](C)(C(=O)O)[C@@H]1CC[C@@]1(C)O[C@@](C)([C@H](O)CO)CC[C@H]21
InChIInChI=1S/C20H34O5/c1-17-8-5-9-18(2,16(23)24)13(17)6-10-19(3)14(17)7-11-20(4,25-19)15(22)12-21/h13-15,21-22H,5-12H2,1-4H3,(H,23,24)/t13-,14-,15-,17+,18+,19-,20-/m1/s1
InChIKeyHCDXIYYTHGLFFA-HXZUJCDCSA-N
MW354.49 g/mol
LogP2.97
Rot. Bonds3

About (3R,4aR,6aR,7S,10aS,10bR)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid

(3R,4aR,6aR,7S,10aS,10bR)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid (PubChem CID 163186484) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (3R,4aR,6aR,7S,10aS,10bR)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid.

Molecular Properties

Compound Name(3R,4aR,6aR,7S,10aS,10bR)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
PubChem CID163186484
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(3R,4aR,6aR,7S,10aS,10bR)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
SMILESC[C@]12CCC[C@](C)(C(=O)O)[C@@H]1CC[C@@]1(C)O[C@@](C)([C@H](O)CO)CC[C@H]21
InChIInChI=1S/C20H34O5/c1-17-8-5-9-18(2,16(23)24)13(17)6-10-19(3)14(17)7-11-20(4,25-19)15(22)12-21/h13-15,21-22H,5-12H2,1-4H3,(H,23,24)/t13-,14-,15-,17+,18+,19-,20-/m1/s1
InChIKeyHCDXIYYTHGLFFA-HXZUJCDCSA-N
XLogP2.97
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R,4aR,6aR,7S,10aS,10bR)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid with MolForge

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Related Compounds

10a,12a-dimethyl-2-oxohexadecahydro-2H-naphtho[2,1-f]chromen-8-yl acetate
CID 9549098
2,2-Dimethyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-4-oxo-decahydro-naphthalen-1-yl ester
CID 118718420
2,2-Dimethyl-butyric acid 4-hydroxy-8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-decahydro-naphthalen-1-yl ester
CID 118718421
2,2-Dimethyl-butyric acid 5-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-2,2,6-trimethyl-octahydro-chromen-4-yl ester
CID 118718422
[(1S,3R,4R,4aR,7S,8S)-4-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 118718423
2,2-Dimethyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-decahydro-naphthalen-1-yl ester
CID 118718430
[(1S,3S,4R,4aR,7S,8S)-4-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 118718432
[(1S,3R,4aR,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 118718433
(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a,8-trihydroxy-10a,12a-dimethyl-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-3-one
CID 162666291
(1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20R,24R)-10,24-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one
CID 137641131
mycaperoxide B
CID 44585437
Borjatriol
CID 162690

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,6aR,7S,10aS,10bR)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid?
The IUPAC name of (3R,4aR,6aR,7S,10aS,10bR)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid (CID 163186484) is (3R,4aR,6aR,7S,10aS,10bR)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid.
What is the SMILES notation for (3R,4aR,6aR,7S,10aS,10bR)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid?
The canonical SMILES for (3R,4aR,6aR,7S,10aS,10bR)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid is C[C@]12CCC[C@](C)(C(=O)O)[C@@H]1CC[C@@]1(C)O[C@@](C)([C@H](O)CO)CC[C@H]21.
What is the InChIKey of (3R,4aR,6aR,7S,10aS,10bR)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid?
The InChIKey is HCDXIYYTHGLFFA-HXZUJCDCSA-N. The full InChI is InChI=1S/C20H34O5/c1-17-8-5-9-18(2,16(23)24)13(17)6-10-19(3)14(17)7-11-20(4,25-19)15(22)12-21/h13-15,21-22H,5-12H2,1-4H3,(H,23,24)/t13-,14-,15-,17+,18+,19-,20-/m1/s1.
What are the key properties of (3R,4aR,6aR,7S,10aS,10bR)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid?
(3R,4aR,6aR,7S,10aS,10bR)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid has a molecular weight of 354.49 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,6aR,7S,10aS,10bR)-3-[(1R)-1,2-dihydroxyethyl]-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid is sourced from PubChem (CID 163186484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).