(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

C19H30O5 — CID 162666291

IUPAC(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
SMILESC[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CC(=O)OC2
InChIInChI=1S/C19H30O5/c1-17-5-4-13-12(14(17)8-16(22)24-10-17)7-15(21)19(23)9-11(20)3-6-18(13,19)2/h11-15,20-21,23H,3-10H2,1-2H3/t11-,12+,13-,14-,15+,17+,18+,19-/m0/s1
InChIKeyWPUUKNYMCPKYJB-VCTBVMDOSA-N
MW338.44 g/mol
LogP1.63
Rot. Bonds

About (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

(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 (PubChem CID 162666291) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162666291
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name(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
SMILESC[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CC(=O)OC2
InChIInChI=1S/C19H30O5/c1-17-5-4-13-12(14(17)8-16(22)24-10-17)7-15(21)19(23)9-11(20)3-6-18(13,19)2/h11-15,20-21,23H,3-10H2,1-2H3/t11-,12+,13-,14-,15+,17+,18+,19-/m0/s1
InChIKeyWPUUKNYMCPKYJB-VCTBVMDOSA-N
XLogP1.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CC(=O)OC2.
What is the InChIKey of (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?
The InChIKey is WPUUKNYMCPKYJB-VCTBVMDOSA-N. The full InChI is InChI=1S/C19H30O5/c1-17-5-4-13-12(14(17)8-16(22)24-10-17)7-15(21)19(23)9-11(20)3-6-18(13,19)2/h11-15,20-21,23H,3-10H2,1-2H3/t11-,12+,13-,14-,15+,17+,18+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 338.44 g/mol, XLogP of 1.63, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162666291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).