(4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol

C21H30O — CID 143597170

IUPAC(4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
SMILESCC1(C)CCCC2(C)C3Cc4cc(O)ccc4[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H30O/c1-19(2)9-5-10-21(4)17(19)8-11-20(3)16-7-6-15(22)12-14(16)13-18(20)21/h6-7,12,17-18,22H,5,8-11,13H2,1-4H3/t17-,18?,20+,21?/m0/s1
InChIKeyBGEOYWCFUJTYQQ-QXWDQEIOSA-N
MW298.47 g/mol
LogP5.45
Rot. Bonds

About (4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol

(4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol (PubChem CID 143597170) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is (4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol.

Molecular Properties

Compound Name(4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
PubChem CID143597170
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name(4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
SMILESCC1(C)CCCC2(C)C3Cc4cc(O)ccc4[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H30O/c1-19(2)9-5-10-21(4)17(19)8-11-20(3)16-7-6-15(22)12-14(16)13-18(20)21/h6-7,12,17-18,22H,5,8-11,13H2,1-4H3/t17-,18?,20+,21?/m0/s1
InChIKeyBGEOYWCFUJTYQQ-QXWDQEIOSA-N
XLogP5.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene
CID 162907534
(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
1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]chromene-7,9-diol
CID 75986837
(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
(6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene
CID 58482776
methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate
CID 23265588
8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde
CID 76744394
(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
(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
CID 24746671
(1S,9R)-1-methyl-12-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-ol
CID 11148193
(1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol
CID 11200774

Frequently Asked Questions

What is the IUPAC name of (4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol?
The IUPAC name of (4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol (CID 143597170) is (4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol.
What is the SMILES notation for (4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol?
The canonical SMILES for (4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol is CC1(C)CCCC2(C)C3Cc4cc(O)ccc4[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol?
The InChIKey is BGEOYWCFUJTYQQ-QXWDQEIOSA-N. The full InChI is InChI=1S/C21H30O/c1-19(2)9-5-10-21(4)17(19)8-11-20(3)16-7-6-15(22)12-14(16)13-18(20)21/h6-7,12,17-18,22H,5,8-11,13H2,1-4H3/t17-,18?,20+,21?/m0/s1.
What are the key properties of (4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol?
(4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol has a molecular weight of 298.47 g/mol, XLogP of 5.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol is sourced from PubChem (CID 143597170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).