(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene

C23H34OS — CID 53241984

IUPAC(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene
SMILESCOc1cc(C)c2c(c1)SC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C23H34OS/c1-15-12-16(24-6)13-17-20(15)23(5)11-8-18-21(2,3)9-7-10-22(18,4)19(23)14-25-17/h12-13,18-19H,7-11,14H2,1-6H3/t18-,19+,22-,23+/m0/s1
InChIKeyKLIFWCSSLRCATA-JFSTXAPLSA-N
MW358.59 g/mol
LogP6.61
Rot. Bonds1

About (4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene

(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene (PubChem CID 53241984) has the molecular formula C23H34OS and a molecular weight of 358.59 g/mol. Its IUPAC name is (4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene.

Molecular Properties

Compound Name(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene
PubChem CID53241984
Molecular FormulaC23H34OS
Molecular Weight358.59 g/mol
Exact Mass358.23
IUPAC Name(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene
SMILESCOc1cc(C)c2c(c1)SC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C23H34OS/c1-15-12-16(24-6)13-17-20(15)23(5)11-8-18-21(2,3)9-7-10-22(18,4)19(23)14-25-17/h12-13,18-19H,7-11,14H2,1-6H3/t18-,19+,22-,23+/m0/s1
InChIKeyKLIFWCSSLRCATA-JFSTXAPLSA-N
XLogP6.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.59
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene with MolForge

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Related Compounds

8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene
CID 75987508
(6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene
CID 58482776
(4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
CID 23725943
9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-10-ol
CID 76800032
8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde
CID 76744394
[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate
CID 59624202
[(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] phosphono hydrogen phosphate
CID 59624191
(4aS,6aR,11aS,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aS,11aS,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aS,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aR,11aS,11bS)-10-methoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aS,11aS,11bS)-10-methoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol;(4aS,6aS,11aR,11bS)-10-methoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
CID 160698300
(4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol;bis((4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol)
CID 158918229
[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate
CID 89007052
(1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenyl)-hydroxymethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 70676508
4-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-amino-4-oxobutanoic acid
CID 59624205

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene?
The IUPAC name of (4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene (CID 53241984) is (4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene.
What is the SMILES notation for (4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene?
The canonical SMILES for (4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene is COc1cc(C)c2c(c1)SC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene?
The InChIKey is KLIFWCSSLRCATA-JFSTXAPLSA-N. The full InChI is InChI=1S/C23H34OS/c1-15-12-16(24-6)13-17-20(15)23(5)11-8-18-21(2,3)9-7-10-22(18,4)19(23)14-25-17/h12-13,18-19H,7-11,14H2,1-6H3/t18-,19+,22-,23+/m0/s1.
What are the key properties of (4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene?
(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene has a molecular weight of 358.59 g/mol, XLogP of 6.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene is sourced from PubChem (CID 53241984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).