(3aR,5aR,9R)-3a,6,6,9-tetramethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran

C16H28O — CID 140913509

IUPAC(3aR,5aR,9R)-3a,6,6,9-tetramethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran
SMILESCC1CCC(C)(C)[C@@H]2CC[C@@]3(C)OCCC3C12
InChIInChI=1S/C16H28O/c1-11-5-8-15(2,3)12-6-9-16(4)13(14(11)12)7-10-17-16/h11-14H,5-10H2,1-4H3/t11?,12-,13?,14?,16-/m1/s1
InChIKeyIRMZQMQKCHSNKX-JVVFDMMPSA-N
MW236.40 g/mol
LogP4.26
Rot. Bonds

About (3aR,5aR,9R)-3a,6,6,9-tetramethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran

(3aR,5aR,9R)-3a,6,6,9-tetramethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran (PubChem CID 140913509) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (3aR,5aR,9R)-3a,6,6,9-tetramethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran.

Molecular Properties

Compound Name(3aR,5aR,9R)-3a,6,6,9-tetramethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran
PubChem CID140913509
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(3aR,5aR,9R)-3a,6,6,9-tetramethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran
SMILESCC1CCC(C)(C)[C@@H]2CC[C@@]3(C)OCCC3C12
InChIInChI=1S/C16H28O/c1-11-5-8-15(2,3)12-6-9-16(4)13(14(11)12)7-10-17-16/h11-14H,5-10H2,1-4H3/t11?,12-,13?,14?,16-/m1/s1
InChIKeyIRMZQMQKCHSNKX-JVVFDMMPSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR,5aR,9R)-3a,6,6,9-tetramethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,9R)-3a,6,6,9-tetramethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran?
The IUPAC name of (3aR,5aR,9R)-3a,6,6,9-tetramethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran (CID 140913509) is (3aR,5aR,9R)-3a,6,6,9-tetramethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran.
What is the SMILES notation for (3aR,5aR,9R)-3a,6,6,9-tetramethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran?
The canonical SMILES for (3aR,5aR,9R)-3a,6,6,9-tetramethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran is CC1CCC(C)(C)[C@@H]2CC[C@@]3(C)OCCC3C12.
What is the InChIKey of (3aR,5aR,9R)-3a,6,6,9-tetramethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran?
The InChIKey is IRMZQMQKCHSNKX-JVVFDMMPSA-N. The full InChI is InChI=1S/C16H28O/c1-11-5-8-15(2,3)12-6-9-16(4)13(14(11)12)7-10-17-16/h11-14H,5-10H2,1-4H3/t11?,12-,13?,14?,16-/m1/s1.
What are the key properties of (3aR,5aR,9R)-3a,6,6,9-tetramethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran?
(3aR,5aR,9R)-3a,6,6,9-tetramethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran has a molecular weight of 236.40 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,9R)-3a,6,6,9-tetramethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran is sourced from PubChem (CID 140913509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).