(6aS,10aS)-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydrobenzo[f]isochromen-2-one

C19H26O2 — CID 14219316

IUPAC(6aS,10aS)-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydrobenzo[f]isochromen-2-one
SMILESCC(C)c1oc(=O)cc2c1C=C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C19H26O2/c1-12(2)17-13-7-8-15-18(3,4)9-6-10-19(15,5)14(13)11-16(20)21-17/h7-8,11-12,15H,6,9-10H2,1-5H3/t15-,19+/m0/s1
InChIKeyHDRBMAQAKPSRJD-HNAYVOBHSA-N
MW286.42 g/mol
LogP4.87
Rot. Bonds1

About (6aS,10aS)-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydrobenzo[f]isochromen-2-one

(6aS,10aS)-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydrobenzo[f]isochromen-2-one (PubChem CID 14219316) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (6aS,10aS)-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydrobenzo[f]isochromen-2-one.

Molecular Properties

Compound Name(6aS,10aS)-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydrobenzo[f]isochromen-2-one
PubChem CID14219316
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name(6aS,10aS)-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydrobenzo[f]isochromen-2-one
SMILESCC(C)c1oc(=O)cc2c1C=C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C19H26O2/c1-12(2)17-13-7-8-15-18(3,4)9-6-10-19(15,5)14(13)11-16(20)21-17/h7-8,11-12,15H,6,9-10H2,1-5H3/t15-,19+/m0/s1
InChIKeyHDRBMAQAKPSRJD-HNAYVOBHSA-N
XLogP4.87
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene
CID 10934481
acetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol
CID 170851321
8-hydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
CID 162890395
(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol
CID 5319391
1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid
CID 19793637
(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid
CID 101257727
8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-ol
CID 142041469
(4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol
CID 163007863
(4aR,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162958652
8,14,15-trihydroxy-1-methyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
CID 145196040
(4aS,10aS)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 11771477
acetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol
CID 71436782

Frequently Asked Questions

What is the IUPAC name of (6aS,10aS)-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydrobenzo[f]isochromen-2-one?
The IUPAC name of (6aS,10aS)-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydrobenzo[f]isochromen-2-one (CID 14219316) is (6aS,10aS)-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydrobenzo[f]isochromen-2-one.
What is the SMILES notation for (6aS,10aS)-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydrobenzo[f]isochromen-2-one?
The canonical SMILES for (6aS,10aS)-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydrobenzo[f]isochromen-2-one is CC(C)c1oc(=O)cc2c1C=C[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (6aS,10aS)-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydrobenzo[f]isochromen-2-one?
The InChIKey is HDRBMAQAKPSRJD-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H26O2/c1-12(2)17-13-7-8-15-18(3,4)9-6-10-19(15,5)14(13)11-16(20)21-17/h7-8,11-12,15H,6,9-10H2,1-5H3/t15-,19+/m0/s1.
What are the key properties of (6aS,10aS)-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydrobenzo[f]isochromen-2-one?
(6aS,10aS)-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydrobenzo[f]isochromen-2-one has a molecular weight of 286.42 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aS)-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydrobenzo[f]isochromen-2-one is sourced from PubChem (CID 14219316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).