(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6a,8-dihydroxy-6-methoxy-10a,12a-dimethyl-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-3-one

C20H32O5 — CID 162672875

IUPAC(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6a,8-dihydroxy-6-methoxy-10a,12a-dimethyl-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-3-one
SMILESCO[C@@H]1C[C@H]2[C@@H]3CC(=O)OC[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O
InChIInChI=1S/C20H32O5/c1-18-6-5-14-13(15(18)9-17(22)25-11-18)8-16(24-3)20(23)10-12(21)4-7-19(14,20)2/h12-16,21,23H,4-11H2,1-3H3/t12-,13+,14-,15-,16+,18+,19+,20-/m0/s1
InChIKeyBRCWEOBVOQJZCV-XIDFINGMSA-N
MW352.47 g/mol
LogP2.28
Rot. Bonds1

About (4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6a,8-dihydroxy-6-methoxy-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)-6a,8-dihydroxy-6-methoxy-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 162672875) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6a,8-dihydroxy-6-methoxy-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)-6a,8-dihydroxy-6-methoxy-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 CID162672875
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6a,8-dihydroxy-6-methoxy-10a,12a-dimethyl-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-3-one
SMILESCO[C@@H]1C[C@H]2[C@@H]3CC(=O)OC[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O
InChIInChI=1S/C20H32O5/c1-18-6-5-14-13(15(18)9-17(22)25-11-18)8-16(24-3)20(23)10-12(21)4-7-19(14,20)2/h12-16,21,23H,4-11H2,1-3H3/t12-,13+,14-,15-,16+,18+,19+,20-/m0/s1
InChIKeyBRCWEOBVOQJZCV-XIDFINGMSA-N
XLogP2.28
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6a,8-dihydroxy-6-methoxy-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)-6a,8-dihydroxy-6-methoxy-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)-6a,8-dihydroxy-6-methoxy-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 162672875) is (4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6a,8-dihydroxy-6-methoxy-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)-6a,8-dihydroxy-6-methoxy-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)-6a,8-dihydroxy-6-methoxy-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 CO[C@@H]1C[C@H]2[C@@H]3CC(=O)OC[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O.
What is the InChIKey of (4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6a,8-dihydroxy-6-methoxy-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 BRCWEOBVOQJZCV-XIDFINGMSA-N. The full InChI is InChI=1S/C20H32O5/c1-18-6-5-14-13(15(18)9-17(22)25-11-18)8-16(24-3)20(23)10-12(21)4-7-19(14,20)2/h12-16,21,23H,4-11H2,1-3H3/t12-,13+,14-,15-,16+,18+,19+,20-/m0/s1.
What are the key properties of (4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6a,8-dihydroxy-6-methoxy-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)-6a,8-dihydroxy-6-methoxy-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 352.47 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 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)-6a,8-dihydroxy-6-methoxy-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 162672875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).