2-[[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]methyl]-1,3-dioxolane

C18H28O2 — CID 127054633

IUPAC2-[[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]methyl]-1,3-dioxolane
SMILESC=C1CC[C@H]2C(C)(C)C=CC[C@]2(C)[C@H]1CC1OCCO1
InChIInChI=1S/C18H28O2/c1-13-6-7-15-17(2,3)8-5-9-18(15,4)14(13)12-16-19-10-11-20-16/h5,8,14-16H,1,6-7,9-12H2,2-4H3/t14-,15-,18+/m0/s1
InChIKeyKDVQFXIIRHAOTQ-RLFYNMQTSA-N
MW276.42 g/mol
LogP4.32
Rot. Bonds2

About 2-[[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]methyl]-1,3-dioxolane

2-[[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]methyl]-1,3-dioxolane (PubChem CID 127054633) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-[[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]methyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]methyl]-1,3-dioxolane
PubChem CID127054633
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name2-[[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]methyl]-1,3-dioxolane
SMILESC=C1CC[C@H]2C(C)(C)C=CC[C@]2(C)[C@H]1CC1OCCO1
InChIInChI=1S/C18H28O2/c1-13-6-7-15-17(2,3)8-5-9-18(15,4)14(13)12-16-19-10-11-20-16/h5,8,14-16H,1,6-7,9-12H2,2-4H3/t14-,15-,18+/m0/s1
InChIKeyKDVQFXIIRHAOTQ-RLFYNMQTSA-N
XLogP4.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]methyl]-1,3-dioxolane?
The IUPAC name of 2-[[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]methyl]-1,3-dioxolane (CID 127054633) is 2-[[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]methyl]-1,3-dioxolane.
What is the SMILES notation for 2-[[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]methyl]-1,3-dioxolane?
The canonical SMILES for 2-[[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]methyl]-1,3-dioxolane is C=C1CC[C@H]2C(C)(C)C=CC[C@]2(C)[C@H]1CC1OCCO1.
What is the InChIKey of 2-[[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]methyl]-1,3-dioxolane?
The InChIKey is KDVQFXIIRHAOTQ-RLFYNMQTSA-N. The full InChI is InChI=1S/C18H28O2/c1-13-6-7-15-17(2,3)8-5-9-18(15,4)14(13)12-16-19-10-11-20-16/h5,8,14-16H,1,6-7,9-12H2,2-4H3/t14-,15-,18+/m0/s1.
What are the key properties of 2-[[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]methyl]-1,3-dioxolane?
2-[[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]methyl]-1,3-dioxolane has a molecular weight of 276.42 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]methyl]-1,3-dioxolane is sourced from PubChem (CID 127054633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).