(1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one

C17H26O4 — CID 127054634

IUPAC(1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one
SMILESC[C@]12CC=C[C@@](C)(CO)[C@@H]1CCC(=O)[C@@H]2CC1OCCO1
InChIInChI=1S/C17H26O4/c1-16(11-18)6-3-7-17(2)12(10-15-20-8-9-21-15)13(19)4-5-14(16)17/h3,6,12,14-15,18H,4-5,7-11H2,1-2H3/t12-,14-,16-,17+/m0/s1
InChIKeySUAMFKOIHCCOTL-ZFZWDLNGSA-N
MW294.39 g/mol
LogP2.31
Rot. Bonds3

About (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one

(1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one (PubChem CID 127054634) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one
PubChem CID127054634
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one
SMILESC[C@]12CC=C[C@@](C)(CO)[C@@H]1CCC(=O)[C@@H]2CC1OCCO1
InChIInChI=1S/C17H26O4/c1-16(11-18)6-3-7-17(2)12(10-15-20-8-9-21-15)13(19)4-5-14(16)17/h3,6,12,14-15,18H,4-5,7-11H2,1-2H3/t12-,14-,16-,17+/m0/s1
InChIKeySUAMFKOIHCCOTL-ZFZWDLNGSA-N
XLogP2.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one (CID 127054634) is (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one is C[C@]12CC=C[C@@](C)(CO)[C@@H]1CCC(=O)[C@@H]2CC1OCCO1.
What is the InChIKey of (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one?
The InChIKey is SUAMFKOIHCCOTL-ZFZWDLNGSA-N. The full InChI is InChI=1S/C17H26O4/c1-16(11-18)6-3-7-17(2)12(10-15-20-8-9-21-15)13(19)4-5-14(16)17/h3,6,12,14-15,18H,4-5,7-11H2,1-2H3/t12-,14-,16-,17+/m0/s1.
What are the key properties of (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one?
(1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one has a molecular weight of 294.39 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,5R,8aS)-1-(1,3-dioxolan-2-ylmethyl)-5-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 127054634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).