(4aR,6aS,10aR,10bS)-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromene

C16H28O — CID 123940033

IUPAC(4aR,6aS,10aR,10bS)-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromene
SMILESCC1(C)CCC[C@]2(C)[C@H]3CCOC[C@@H]3CC[C@@H]12
InChIInChI=1S/C16H28O/c1-15(2)8-4-9-16(3)13-7-10-17-11-12(13)5-6-14(15)16/h12-14H,4-11H2,1-3H3/t12-,13-,14-,16+/m0/s1
InChIKeyQRAQUGHEJRTZAI-RZLSGREXSA-N
MW236.40 g/mol
LogP4.27
Rot. Bonds

About (4aR,6aS,10aR,10bS)-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromene

(4aR,6aS,10aR,10bS)-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromene (PubChem CID 123940033) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (4aR,6aS,10aR,10bS)-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromene.

Molecular Properties

Compound Name(4aR,6aS,10aR,10bS)-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromene
PubChem CID123940033
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(4aR,6aS,10aR,10bS)-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromene
SMILESCC1(C)CCC[C@]2(C)[C@H]3CCOC[C@@H]3CC[C@@H]12
InChIInChI=1S/C16H28O/c1-15(2)8-4-9-16(3)13-7-10-17-11-12(13)5-6-14(15)16/h12-14H,4-11H2,1-3H3/t12-,13-,14-,16+/m0/s1
InChIKeyQRAQUGHEJRTZAI-RZLSGREXSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aR,6aS,10aR,10bS)-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromene with MolForge

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Related Compounds

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(3aR,3bR,5aS,9aS,9bR,11aR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran
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Picrasane
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CID 67890740
(3S,4aR,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 134865821
2-Oxapregnane
CID 129671705
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Benzo[f]chromene, perhydro-7,7,10a-trimethyl
CID 616844
4a,7,7,10a-Tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 11322686
(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 11791624
(3S,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 12838623

Frequently Asked Questions

What is the IUPAC name of (4aR,6aS,10aR,10bS)-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromene?
The IUPAC name of (4aR,6aS,10aR,10bS)-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromene (CID 123940033) is (4aR,6aS,10aR,10bS)-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromene.
What is the SMILES notation for (4aR,6aS,10aR,10bS)-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromene?
The canonical SMILES for (4aR,6aS,10aR,10bS)-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromene is CC1(C)CCC[C@]2(C)[C@H]3CCOC[C@@H]3CC[C@@H]12.
What is the InChIKey of (4aR,6aS,10aR,10bS)-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromene?
The InChIKey is QRAQUGHEJRTZAI-RZLSGREXSA-N. The full InChI is InChI=1S/C16H28O/c1-15(2)8-4-9-16(3)13-7-10-17-11-12(13)5-6-14(15)16/h12-14H,4-11H2,1-3H3/t12-,13-,14-,16+/m0/s1.
What are the key properties of (4aR,6aS,10aR,10bS)-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromene?
(4aR,6aS,10aR,10bS)-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromene has a molecular weight of 236.40 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aS,10aR,10bS)-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromene is sourced from PubChem (CID 123940033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).