(4aS,7S,8aR)-4,4,7,8a-tetramethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene

C17H32O — CID 167101615

IUPAC(4aS,7S,8aR)-4,4,7,8a-tetramethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene
SMILESCCCO[C@@]1(C)CC[C@H]2C(C)(C)CCC[C@]2(C)C1
InChIInChI=1S/C17H32O/c1-6-12-18-17(5)11-8-14-15(2,3)9-7-10-16(14,4)13-17/h14H,6-13H2,1-5H3/t14-,16+,17-/m0/s1
InChIKeyFSYPLTDQZRUUDQ-UAGQMJEPSA-N
MW252.44 g/mol
LogP5.19
Rot. Bonds3

About (4aS,7S,8aR)-4,4,7,8a-tetramethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene

(4aS,7S,8aR)-4,4,7,8a-tetramethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene (PubChem CID 167101615) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is (4aS,7S,8aR)-4,4,7,8a-tetramethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(4aS,7S,8aR)-4,4,7,8a-tetramethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene
PubChem CID167101615
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name(4aS,7S,8aR)-4,4,7,8a-tetramethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene
SMILESCCCO[C@@]1(C)CC[C@H]2C(C)(C)CCC[C@]2(C)C1
InChIInChI=1S/C17H32O/c1-6-12-18-17(5)11-8-14-15(2,3)9-7-10-16(14,4)13-17/h14H,6-13H2,1-5H3/t14-,16+,17-/m0/s1
InChIKeyFSYPLTDQZRUUDQ-UAGQMJEPSA-N
XLogP5.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,8aR)-4,4,7,8a-tetramethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene?
The IUPAC name of (4aS,7S,8aR)-4,4,7,8a-tetramethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene (CID 167101615) is (4aS,7S,8aR)-4,4,7,8a-tetramethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene.
What is the SMILES notation for (4aS,7S,8aR)-4,4,7,8a-tetramethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene?
The canonical SMILES for (4aS,7S,8aR)-4,4,7,8a-tetramethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene is CCCO[C@@]1(C)CC[C@H]2C(C)(C)CCC[C@]2(C)C1.
What is the InChIKey of (4aS,7S,8aR)-4,4,7,8a-tetramethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene?
The InChIKey is FSYPLTDQZRUUDQ-UAGQMJEPSA-N. The full InChI is InChI=1S/C17H32O/c1-6-12-18-17(5)11-8-14-15(2,3)9-7-10-16(14,4)13-17/h14H,6-13H2,1-5H3/t14-,16+,17-/m0/s1.
What are the key properties of (4aS,7S,8aR)-4,4,7,8a-tetramethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene?
(4aS,7S,8aR)-4,4,7,8a-tetramethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene has a molecular weight of 252.44 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,8aR)-4,4,7,8a-tetramethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene is sourced from PubChem (CID 167101615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).