(1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

C17H28O3 — CID 127054626

IUPAC(1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESCC1(C)CCC[C@]2(C)[C@@H](CC3OCCO3)C(=O)CC[C@@H]12
InChIInChI=1S/C17H28O3/c1-16(2)7-4-8-17(3)12(11-15-19-9-10-20-15)13(18)5-6-14(16)17/h12,14-15H,4-11H2,1-3H3/t12-,14-,17+/m0/s1
InChIKeyRDZSVHUWQUGZFY-RVSPLBMKSA-N
MW280.41 g/mol
LogP3.56
Rot. Bonds2

About (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

(1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 127054626) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
PubChem CID127054626
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESCC1(C)CCC[C@]2(C)[C@@H](CC3OCCO3)C(=O)CC[C@@H]12
InChIInChI=1S/C17H28O3/c1-16(2)7-4-8-17(3)12(11-15-19-9-10-20-15)13(18)5-6-14(16)17/h12,14-15H,4-11H2,1-3H3/t12-,14-,17+/m0/s1
InChIKeyRDZSVHUWQUGZFY-RVSPLBMKSA-N
XLogP3.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one (CID 127054626) is (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one is CC1(C)CCC[C@]2(C)[C@@H](CC3OCCO3)C(=O)CC[C@@H]12.
What is the InChIKey of (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The InChIKey is RDZSVHUWQUGZFY-RVSPLBMKSA-N. The full InChI is InChI=1S/C17H28O3/c1-16(2)7-4-8-17(3)12(11-15-19-9-10-20-15)13(18)5-6-14(16)17/h12,14-15H,4-11H2,1-3H3/t12-,14-,17+/m0/s1.
What are the key properties of (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
(1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 280.41 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 127054626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).