(4aR,8aS)-3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

C16H24O3 — CID 824547

IUPAC(4aR,8aS)-3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCC1(C)CCC[C@]2(C)C=C(C3OCCO3)C(=O)C[C@@H]12
InChIInChI=1S/C16H24O3/c1-15(2)5-4-6-16(3)10-11(12(17)9-13(15)16)14-18-7-8-19-14/h10,13-14H,4-9H2,1-3H3/t13-,16+/m0/s1
InChIKeyMSVIYUOUFVKLEG-XJKSGUPXSA-N
MW264.37 g/mol
LogP3.09
Rot. Bonds1

About (4aR,8aS)-3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

(4aR,8aS)-3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (PubChem CID 824547) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is (4aR,8aS)-3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,8aS)-3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID824547
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name(4aR,8aS)-3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCC1(C)CCC[C@]2(C)C=C(C3OCCO3)C(=O)C[C@@H]12
InChIInChI=1S/C16H24O3/c1-15(2)5-4-6-16(3)10-11(12(17)9-13(15)16)14-18-7-8-19-14/h10,13-14H,4-9H2,1-3H3/t13-,16+/m0/s1
InChIKeyMSVIYUOUFVKLEG-XJKSGUPXSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (4aR,8aS)-3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (CID 824547) is (4aR,8aS)-3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aR,8aS)-3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aR,8aS)-3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is CC1(C)CCC[C@]2(C)C=C(C3OCCO3)C(=O)C[C@@H]12.
What is the InChIKey of (4aR,8aS)-3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The InChIKey is MSVIYUOUFVKLEG-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H24O3/c1-15(2)5-4-6-16(3)10-11(12(17)9-13(15)16)14-18-7-8-19-14/h10,13-14H,4-9H2,1-3H3/t13-,16+/m0/s1.
What are the key properties of (4aR,8aS)-3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
(4aR,8aS)-3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one has a molecular weight of 264.37 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-3-(1,3-dioxolan-2-yl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 824547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).