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

C18H34O — CID 134556864

IUPAC(4aS,7R,8S,8aS)-4,4,7,8,8a-pentamethyl-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)[C@@H]1C
InChIInChI=1S/C18H34O/c1-7-13-19-18(6)12-9-15-16(3,4)10-8-11-17(15,5)14(18)2/h14-15H,7-13H2,1-6H3/t14-,15-,17+,18+/m0/s1
InChIKeyKOOLHQQBZUAGMT-CWLKWCNXSA-N
MW266.47 g/mol
LogP5.43
Rot. Bonds3

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

(4aS,7R,8S,8aS)-4,4,7,8,8a-pentamethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene (PubChem CID 134556864) has the molecular formula C18H34O and a molecular weight of 266.47 g/mol. Its IUPAC name is (4aS,7R,8S,8aS)-4,4,7,8,8a-pentamethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(4aS,7R,8S,8aS)-4,4,7,8,8a-pentamethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene
PubChem CID134556864
Molecular FormulaC18H34O
Molecular Weight266.47 g/mol
Exact Mass266.26
IUPAC Name(4aS,7R,8S,8aS)-4,4,7,8,8a-pentamethyl-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)[C@@H]1C
InChIInChI=1S/C18H34O/c1-7-13-19-18(6)12-9-15-16(3,4)10-8-11-17(15,5)14(18)2/h14-15H,7-13H2,1-6H3/t14-,15-,17+,18+/m0/s1
InChIKeyKOOLHQQBZUAGMT-CWLKWCNXSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.47
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8S,8aS)-4,4,7,8,8a-pentamethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene?
The IUPAC name of (4aS,7R,8S,8aS)-4,4,7,8,8a-pentamethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene (CID 134556864) is (4aS,7R,8S,8aS)-4,4,7,8,8a-pentamethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene.
What is the SMILES notation for (4aS,7R,8S,8aS)-4,4,7,8,8a-pentamethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene?
The canonical SMILES for (4aS,7R,8S,8aS)-4,4,7,8,8a-pentamethyl-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)[C@@H]1C.
What is the InChIKey of (4aS,7R,8S,8aS)-4,4,7,8,8a-pentamethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene?
The InChIKey is KOOLHQQBZUAGMT-CWLKWCNXSA-N. The full InChI is InChI=1S/C18H34O/c1-7-13-19-18(6)12-9-15-16(3,4)10-8-11-17(15,5)14(18)2/h14-15H,7-13H2,1-6H3/t14-,15-,17+,18+/m0/s1.
What are the key properties of (4aS,7R,8S,8aS)-4,4,7,8,8a-pentamethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene?
(4aS,7R,8S,8aS)-4,4,7,8,8a-pentamethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene has a molecular weight of 266.47 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8S,8aS)-4,4,7,8,8a-pentamethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene is sourced from PubChem (CID 134556864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).