(3'aR,6'aS)-2',2'-dimethyl-6'a-[(2S)-pent-4-en-2-yl]spiro[1,3-dioxolane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]

C17H28O2 — CID 24754362

IUPAC(3'aR,6'aS)-2',2'-dimethyl-6'a-[(2S)-pent-4-en-2-yl]spiro[1,3-dioxolane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]
SMILESC=CC[C@H](C)[C@@]12CC(C)(C)C[C@@H]1CC1(C2)OCCO1
InChIInChI=1S/C17H28O2/c1-5-6-13(2)16-11-15(3,4)9-14(16)10-17(12-16)18-7-8-19-17/h5,13-14H,1,6-12H2,2-4H3/t13-,14+,16-/m0/s1
InChIKeyRQAIBVIEERLGBH-LZWOXQAQSA-N
MW264.41 g/mol
LogP4.16
Rot. Bonds3

About (3'aR,6'aS)-2',2'-dimethyl-6'a-[(2S)-pent-4-en-2-yl]spiro[1,3-dioxolane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]

(3'aR,6'aS)-2',2'-dimethyl-6'a-[(2S)-pent-4-en-2-yl]spiro[1,3-dioxolane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene] (PubChem CID 24754362) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (3'aR,6'aS)-2',2'-dimethyl-6'a-[(2S)-pent-4-en-2-yl]spiro[1,3-dioxolane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene].

Molecular Properties

Compound Name(3'aR,6'aS)-2',2'-dimethyl-6'a-[(2S)-pent-4-en-2-yl]spiro[1,3-dioxolane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]
PubChem CID24754362
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(3'aR,6'aS)-2',2'-dimethyl-6'a-[(2S)-pent-4-en-2-yl]spiro[1,3-dioxolane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]
SMILESC=CC[C@H](C)[C@@]12CC(C)(C)C[C@@H]1CC1(C2)OCCO1
InChIInChI=1S/C17H28O2/c1-5-6-13(2)16-11-15(3,4)9-14(16)10-17(12-16)18-7-8-19-17/h5,13-14H,1,6-12H2,2-4H3/t13-,14+,16-/m0/s1
InChIKeyRQAIBVIEERLGBH-LZWOXQAQSA-N
XLogP4.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3'aR,6'aS)-2',2'-dimethyl-6'a-[(2S)-pent-4-en-2-yl]spiro[1,3-dioxolane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,6'aS)-2',2'-dimethyl-6'a-[(2S)-pent-4-en-2-yl]spiro[1,3-dioxolane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]?
The IUPAC name of (3'aR,6'aS)-2',2'-dimethyl-6'a-[(2S)-pent-4-en-2-yl]spiro[1,3-dioxolane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene] (CID 24754362) is (3'aR,6'aS)-2',2'-dimethyl-6'a-[(2S)-pent-4-en-2-yl]spiro[1,3-dioxolane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene].
What is the SMILES notation for (3'aR,6'aS)-2',2'-dimethyl-6'a-[(2S)-pent-4-en-2-yl]spiro[1,3-dioxolane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]?
The canonical SMILES for (3'aR,6'aS)-2',2'-dimethyl-6'a-[(2S)-pent-4-en-2-yl]spiro[1,3-dioxolane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene] is C=CC[C@H](C)[C@@]12CC(C)(C)C[C@@H]1CC1(C2)OCCO1.
What is the InChIKey of (3'aR,6'aS)-2',2'-dimethyl-6'a-[(2S)-pent-4-en-2-yl]spiro[1,3-dioxolane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]?
The InChIKey is RQAIBVIEERLGBH-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H28O2/c1-5-6-13(2)16-11-15(3,4)9-14(16)10-17(12-16)18-7-8-19-17/h5,13-14H,1,6-12H2,2-4H3/t13-,14+,16-/m0/s1.
What are the key properties of (3'aR,6'aS)-2',2'-dimethyl-6'a-[(2S)-pent-4-en-2-yl]spiro[1,3-dioxolane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]?
(3'aR,6'aS)-2',2'-dimethyl-6'a-[(2S)-pent-4-en-2-yl]spiro[1,3-dioxolane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene] has a molecular weight of 264.41 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,6'aS)-2',2'-dimethyl-6'a-[(2S)-pent-4-en-2-yl]spiro[1,3-dioxolane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene] is sourced from PubChem (CID 24754362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).