(3aR,8S,9aS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,8-diol

C16H28O3 — CID 162398490

IUPAC(3aR,8S,9aS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,8-diol
SMILESCC1(C)C[C@H](O)C[C@@]2(C)C1CC[C@@]1(C)OC(O)CC21
InChIInChI=1S/C16H28O3/c1-14(2)8-10(17)9-15(3)11(14)5-6-16(4)12(15)7-13(18)19-16/h10-13,17-18H,5-9H2,1-4H3/t10-,11?,12?,13?,15-,16+/m0/s1
InChIKeyJDNPCWLNXZKCTE-BUEFFSAGSA-N
MW268.40 g/mol
LogP2.70
Rot. Bonds

About (3aR,8S,9aS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,8-diol

(3aR,8S,9aS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,8-diol (PubChem CID 162398490) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (3aR,8S,9aS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,8-diol.

Molecular Properties

Compound Name(3aR,8S,9aS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,8-diol
PubChem CID162398490
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(3aR,8S,9aS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,8-diol
SMILESCC1(C)C[C@H](O)C[C@@]2(C)C1CC[C@@]1(C)OC(O)CC21
InChIInChI=1S/C16H28O3/c1-14(2)8-10(17)9-15(3)11(14)5-6-16(4)12(15)7-13(18)19-16/h10-13,17-18H,5-9H2,1-4H3/t10-,11?,12?,13?,15-,16+/m0/s1
InChIKeyJDNPCWLNXZKCTE-BUEFFSAGSA-N
XLogP2.70
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,8S,9aS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,8-diol with MolForge

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Related Compounds

CID 72701754
CID 72701754
(1R,3S,3aR,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3,3a-diol
CID 10850635
(1S,4S,7R,8R,11S,12S)-8-methyl-11-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodecane-4,7-diol
CID 155563989
1alpha,6beta-Dihydroxyambrox
CID 11543570
(3aR,5aS,7S,9S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7,9-diol
CID 11708793
(3aR,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol
CID 12993402
3beta,6beta-Dihydroxyambrox
CID 12993403
[(1R,3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-1,4-dihydroxy-3,5b,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 10917764
[(1R,3S,3aS,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,4-dihydroxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 11005073
(2R,4aS,5R,5'S,6S,8aS)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
CID 11110150
Rel-(+)-(2ar,5r,5ar,8s,8as,8br)-decahydro-2,2,5,8-tetramethyl-2h-naphtho[1,8-bc]furan-5-ol
CID 12047671
Ganodermanol L
CID 170989492

Frequently Asked Questions

What is the IUPAC name of (3aR,8S,9aS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,8-diol?
The IUPAC name of (3aR,8S,9aS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,8-diol (CID 162398490) is (3aR,8S,9aS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,8-diol.
What is the SMILES notation for (3aR,8S,9aS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,8-diol?
The canonical SMILES for (3aR,8S,9aS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,8-diol is CC1(C)C[C@H](O)C[C@@]2(C)C1CC[C@@]1(C)OC(O)CC21.
What is the InChIKey of (3aR,8S,9aS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,8-diol?
The InChIKey is JDNPCWLNXZKCTE-BUEFFSAGSA-N. The full InChI is InChI=1S/C16H28O3/c1-14(2)8-10(17)9-15(3)11(14)5-6-16(4)12(15)7-13(18)19-16/h10-13,17-18H,5-9H2,1-4H3/t10-,11?,12?,13?,15-,16+/m0/s1.
What are the key properties of (3aR,8S,9aS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,8-diol?
(3aR,8S,9aS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,8-diol has a molecular weight of 268.40 g/mol, XLogP of 2.70, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8S,9aS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,8-diol is sourced from PubChem (CID 162398490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).