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

C16H28O — CID 91751068

IUPAC3,3,5a,9-tetramethyl-1,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[e][2]benzofuran
SMILESCC1CCCC2(C)CCC3C(COC3(C)C)C12
InChIInChI=1S/C16H28O/c1-11-6-5-8-16(4)9-7-13-12(14(11)16)10-17-15(13,2)3/h11-14H,5-10H2,1-4H3
InChIKeyNTLMTFAQVVZEQY-UHFFFAOYSA-N
MW236.40 g/mol
LogP4.26
Rot. Bonds

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

3,3,5a,9-tetramethyl-1,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[e][2]benzofuran (PubChem CID 91751068) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 3,3,5a,9-tetramethyl-1,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[e][2]benzofuran.

Molecular Properties

Compound Name3,3,5a,9-tetramethyl-1,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[e][2]benzofuran
PubChem CID91751068
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name3,3,5a,9-tetramethyl-1,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[e][2]benzofuran
SMILESCC1CCCC2(C)CCC3C(COC3(C)C)C12
InChIInChI=1S/C16H28O/c1-11-6-5-8-16(4)9-7-13-12(14(11)16)10-17-15(13,2)3/h11-14H,5-10H2,1-4H3
InChIKeyNTLMTFAQVVZEQY-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 3,3,5a,9-tetramethyl-1,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[e][2]benzofuran?
The IUPAC name of 3,3,5a,9-tetramethyl-1,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[e][2]benzofuran (CID 91751068) is 3,3,5a,9-tetramethyl-1,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[e][2]benzofuran.
What is the SMILES notation for 3,3,5a,9-tetramethyl-1,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[e][2]benzofuran?
The canonical SMILES for 3,3,5a,9-tetramethyl-1,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[e][2]benzofuran is CC1CCCC2(C)CCC3C(COC3(C)C)C12.
What is the InChIKey of 3,3,5a,9-tetramethyl-1,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[e][2]benzofuran?
The InChIKey is NTLMTFAQVVZEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-11-6-5-8-16(4)9-7-13-12(14(11)16)10-17-15(13,2)3/h11-14H,5-10H2,1-4H3.
What are the key properties of 3,3,5a,9-tetramethyl-1,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[e][2]benzofuran?
3,3,5a,9-tetramethyl-1,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[e][2]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 3,3,5a,9-tetramethyl-1,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[e][2]benzofuran is sourced from PubChem (CID 91751068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).